3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C22H24N4O2 — CID 8778195

IUPAC3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCOCc1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C22H24N4O2/c1-28-15-16-6-5-7-18(14-16)22(27)23-19-11-9-17(10-12-19)21-25-24-20-8-3-2-4-13-26(20)21/h5-7,9-12,14H,2-4,8,13,15H2,1H3,(H,23,27)
InChIKeyKQUSQPNXPNFBKN-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.07
Rot. Bonds5

About 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 8778195) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID8778195
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCOCc1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1
InChIInChI=1S/C22H24N4O2/c1-28-15-16-6-5-7-18(14-16)22(27)23-19-11-9-17(10-12-19)21-25-24-20-8-3-2-4-13-26(20)21/h5-7,9-12,14H,2-4,8,13,15H2,1H3,(H,23,27)
InChIKeyKQUSQPNXPNFBKN-UHFFFAOYSA-N
XLogP4.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 2669753
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
CID 25486525
3-(dimethylamino)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7551773
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18283060
2,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]quinoxaline-6-carboxamide
CID 9170999
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 26896311
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914
2-phenyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 2366584
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 8778195) is 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is COCc1cccc(C(=O)Nc2ccc(-c3nnc4n3CCCCC4)cc2)c1.
What is the InChIKey of 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is KQUSQPNXPNFBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-28-15-16-6-5-7-18(14-16)22(27)23-19-11-9-17(10-12-19)21-25-24-20-8-3-2-4-13-26(20)21/h5-7,9-12,14H,2-4,8,13,15H2,1H3,(H,23,27).
What are the key properties of 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 376.46 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 8778195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).